Fenpropathrin_CONF133_water

Title:	Fenpropathrin_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459505
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF133_water
O	0.431513	1.753046	0.820760
O	0.652912	2.649957	-1.211693
O	-2.033803	-2.489640	-0.828989
N	-1.805769	1.744736	3.230204
C	3.292772	0.885628	-1.231399
C	3.754320	2.231782	-0.774921
C	2.531561	1.604878	-0.113913
C	2.667128	0.708971	-2.595448
C	4.029319	-0.365949	-0.807418
C	4.968824	2.351015	0.121296
C	3.636707	3.438442	-1.677208
C	1.154008	2.073786	-0.277375
C	-0.957989	2.036439	0.774506
C	-1.714321	1.095757	-0.135887
C	-1.420251	1.873656	2.154097
C	-1.499387	-0.273339	-0.026170
C	-2.613980	1.603339	-1.060505
C	-2.213963	-1.134672	-0.845725
C	-3.314290	0.727987	-1.879048
C	-3.123186	-0.639212	-1.773429
C	-1.720484	-3.138011	0.341868
C	-0.770234	-4.146052	0.269565
C	-2.367042	-2.852443	1.538075
C	-0.465913	-4.878202	1.408758
C	-2.042490	-3.583733	2.671583
C	-1.093925	-4.596681	2.614150
H	2.718826	1.200299	0.874265
H	1.986807	-0.144494	-2.590709
H	2.111167	1.566904	-2.959660
H	3.450564	0.496184	-3.325317
H	4.878974	-0.553491	-1.466717
H	4.401412	-0.324960	0.214238
H	3.364620	-1.229185	-0.874570
H	4.943010	3.299711	0.660332
H	5.037682	1.559904	0.865275
H	5.885729	2.334256	-0.471030
H	3.546530	4.348616	-1.082027
H	4.549556	3.529435	-2.268910
H	2.803541	3.416984	-2.371634
H	-1.147420	3.075594	0.486624
H	-0.785262	-0.658807	0.692051
H	-2.766525	2.671861	-1.141835
H	-4.017198	1.113528	-2.605062
H	-3.670812	-1.324013	-2.408163
H	-0.280085	-4.359986	-0.671860
H	-3.116132	-2.072386	1.591888
H	0.271685	-5.667940	1.350641
H	-2.542020	-3.360138	3.605073
H	-0.849572	-5.164343	3.501921

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.353061
O1	C13	1.418861
O2	C12	1.206657
O3	C21	1.374576
O3	C18	1.366995
N4	C15	1.150326
C5	C7	1.531515
C5	C8	1.511049
C5	C9	1.512847
C5	C6	1.494500
C6	C7	1.524821
C6	C10	1.514081
C6	C11	1.511285
C7	C12	1.464325
C7	H27	1.084089
C8	H29	1.085261
C8	H28	1.091449
C8	H30	1.091677
C9	H33	1.091563
C9	H32	1.088078
C9	H31	1.091678
C10	H34	1.091444
C10	H36	1.091717
C10	H35	1.088165
C11	H37	1.091233
C11	H38	1.091643
C11	H39	1.084829
C13	C14	1.511865
C13	C15	1.464055
C13	H40	1.094807
C14	C16	1.390201
C14	C17	1.386342
C16	H41	1.083698
C16	C18	1.387150
C17	H42	1.082416
C17	C19	1.388052
C18	C20	1.390252
C19	C20	1.384525
C19	H43	1.081581
C20	H44	1.082467
C21	C23	1.389423
C21	C22	1.387209
C22	H45	1.082726
C22	C24	1.387954
C23	C25	1.387429
C23	H46	1.082830
C24	C26	1.388028
C24	H47	1.082180
C25	C26	1.388934
C25	H48	1.082095
C26	H49	1.081705

Solvation input


CPCM Dielectric	-0.03309687Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68405361	Eh
Nuclear Repulsion	2264.09416600	Eh
Electronic Energy	-3396.77821960	Eh
One Electron Energy	-6037.40959578	Eh
Two Electron Energy	2640.63137618	Eh
Potential Energy	-2260.33478471	Eh
Kinetic Energy	1127.65073110	Eh
Virial Ratio	2.00446355
Dispersion correction	-0.024323110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.90090	-27.60637	1.29453
y	3.61757	-3.96237	-0.34480
z	-9.72682	8.84691	-0.87991
μ [Debye]			4.07396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68405361	Eh
Final Single Point Energy	-1132.70837672
CPCM Dielectric	-0.03309687	Eh
Nuclear Repulsion	2264.094166	Eh
Dispersion correction	-0.024323110	Eh

Report data

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